Synthesis, Crystallographic Structure, Spectral (FT-IR, UV) Properties, Hirshfeld Surface Analysis and Molecular Docking Studies of a New Cobalt-(II) Complex with Diclofenac Including Nitrogen Donor Ligands

Abstract

The new diclofenac-based cobalt (II) complex, namely bis {2- [2-(2,6-dichloro anilino) phenyl] acetato-κ'O, O'} bis (2-methyl-1H-imidazole-κN3cobalt (II) has been synthesized and characterized by FT–IR, UV spectroscopies and single crystal X-ray diffraction techniques. The title complex crystallizes in the monoclinic space group I2/a with a = 19.0546(8) Å, b = 13.7167(8) Å, c = 14.7165(7) Å, a = 90˚, b = 13.7167(8) Å and g = 90˚ and Z=4. According to the X-ray diffraction technique results, the cobalt ion is coordinated to diclofenac and methyl imidazole ligands and the title complex adopts a distorted tetrahedral geometry with τ_4^' = 0.75. The monomer is linked by conventional C–H···O and C–H···N intermolecular hydrogen bonds as well as C–H···π interactions to form sheet structures in 3D space. Additionally, the intermolecular interactions in the title complex have examined using Hirshfeld surface analysis technique. The major interactions of the complex are H···H (46%), H···Cl (21%), C···H (17.2%) and O···H (7.6%). Finally, molecular docking studies with different two receptors (5U9D and 4XTA) have been performed to show whether the title molecule has anti-tumor and anti-inflammatory activity, respectively.